Molecule

ID:76686

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃O₂
Molecular Mass
231.25052
Exact Mass
231.10077667
Charge
0
InChI
InChI=1S/C12H13N3O2/c1-7-3-5-9(6-4-7)14-12(16)10-8(2)15-17-11(10)13/h3-6H,13H2,1-2H3,(H,14,16)
InChIKey
JRAVNWOJZJFAQR-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)NC(=O)c1c(C)noc1N
Isomeric Smiles
n1c(c(c(o1)N)C(=O)Nc1ccc(cc1)C)C
Calculated Properties
JChem
Acid pKa
10.917552
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.9847126
LogD (pH = 7.4)
1.9847058
Log P
1.9848326
Molar Refractivity
66.6199
Polarizability
23.61228
Polar Surface Area
81.15
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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